CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193397 (106740)

Formula C₁₈H₁₆O₆

MW 328.32

InChIKey NDJRQOXSFHAYMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.1914

PSA 78.13

MR 89.419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.23214

PM7_Total_Energy_ev -4197.12186

PM7_Electronic_Energy_ev -29965.04808

PM7_Dipole_Debye 7.79224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 334.34

PM7_COSMO_Volue_cubic_ang 372.81

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 3.1215758778258778

OPENEYE_Name 2-(2,5-dimethoxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one

SMILES c1cc(c(cc1OC)c2cc(=O)c3c(o2)cc(cc3O)OC)OC

Canonical_SMILES COc1ccc(c(c1)c1cc(=O)c2c(o1)cc(cc2O)OC)OC

InChI 1/C18H16O6/c1-21-10-4-5-15(23-3)12(6-10)16-9-14(20)18-13(19)7-11(22-2)8-17(18)24-16/h4-9,19H,1-3H3

InChI_3D 1S/C18H16O6/c1-21-10-4-5-15(23-3)12(6-10)16-9-14(20)18-13(19)7-11(22-2)8-17(18)24-16/h4-9,19H,1-3H3

AuxInfo 1/0/N:16,18,17,1,2,3,5,4,13,9,11,6,12,15,10,14,8,7,21,19,22,24,23,20/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;d4s7;s1d3;s2d6;s4d5;s5d7;;s6d13;s7s13;;;;d15;s8s14;s12;s9s16;s10s17;s11s18;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:6.0879,2.4921,0;5.22,2.9993,0;5.2125,.9942,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4921,0;4.344,2.5065,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8117,1.483,0;3.4859,4.0111,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9431,.9876,0;3.4806,3.0111,0;-.8675,1.5031,0;6.5226,2.7392,0;5.2241,3.4993,0;5.2105,.4942,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;8.0594,1.0486,0;7.564,1.9173,0;8.246,1.7307,0;3.9859,4.0084,0;2.9859,4.0137,0;3.4885,4.5111,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;

Duplicates ChEBI193397

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193397.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193397.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193397.sdf

Formula	C₁₈H₁₆O₆
MW	328.32
InChIKey	NDJRQOXSFHAYMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.1914
PSA	78.13
MR	89.419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.23214
PM7_Total_Energy_ev	-4197.12186
PM7_Electronic_Energy_ev	-29965.04808
PM7_Dipole_Debye	7.79224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	334.34
PM7_COSMO_Volue_cubic_ang	372.81
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	3.1215758778258778
OPENEYE_Name	2-(2,5-dimethoxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one
SMILES	c1cc(c(cc1OC)c2cc(=O)c3c(o2)cc(cc3O)OC)OC
Canonical_SMILES	COc1ccc(c(c1)c1cc(=O)c2c(o1)cc(cc2O)OC)OC
InChI	1/C18H16O6/c1-21-10-4-5-15(23-3)12(6-10)16-9-14(20)18-13(19)7-11(22-2)8-17(18)24-16/h4-9,19H,1-3H3
InChI_3D	1S/C18H16O6/c1-21-10-4-5-15(23-3)12(6-10)16-9-14(20)18-13(19)7-11(22-2)8-17(18)24-16/h4-9,19H,1-3H3
AuxInfo	1/0/N:16,18,17,1,2,3,5,4,13,9,11,6,12,15,10,14,8,7,21,19,22,24,23,20/rA:40nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;d4s7;s1d3;s2d6;s4d5;s5d7;;s6d13;s7s13;;;;d15;s8s14;s12;s9s16;s10s17;s11s18;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:6.0879,2.4921,0;5.22,2.9993,0;5.2125,.9942,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4921,0;4.344,2.5065,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8117,1.483,0;3.4859,4.0111,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9431,.9876,0;3.4806,3.0111,0;-.8675,1.5031,0;6.5226,2.7392,0;5.2241,3.4993,0;5.2105,.4942,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;8.0594,1.0486,0;7.564,1.9173,0;8.246,1.7307,0;3.9859,4.0084,0;2.9859,4.0137,0;3.4885,4.5111,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;
Duplicates	ChEBI193397
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193397.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193397.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193397.sdf